(4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid

C21H19ClF3NO4 — CID 123516313

IUPAC(4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid
SMILESCC(C)(C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)C(F)(F)F)c1ccccc1)C(=O)O
InChIInChI=1S/C21H19ClF3NO4/c1-20(2,19(29)30)11-15(12-6-4-3-5-7-12)18(28)26-16-9-8-13(22)10-14(16)17(27)21(23,24)25/h3-10,15H,11H2,1-2H3,(H,26,28)(H,29,30)/t15-/m1/s1
InChIKeyLAIBNOYLLZJITB-OAHLLOKOSA-N
MW441.83 g/mol
LogP5.31
Rot. Bonds7

About (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid

(4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid (PubChem CID 123516313) has the molecular formula C21H19ClF3NO4 and a molecular weight of 441.83 g/mol. Its IUPAC name is (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid
PubChem CID123516313
Molecular FormulaC21H19ClF3NO4
Molecular Weight441.83 g/mol
Exact Mass441.10
IUPAC Name(4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid
SMILESCC(C)(C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)C(F)(F)F)c1ccccc1)C(=O)O
InChIInChI=1S/C21H19ClF3NO4/c1-20(2,19(29)30)11-15(12-6-4-3-5-7-12)18(28)26-16-9-8-13(22)10-14(16)17(27)21(23,24)25/h3-10,15H,11H2,1-2H3,(H,26,28)(H,29,30)/t15-/m1/s1
InChIKeyLAIBNOYLLZJITB-OAHLLOKOSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.83
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid with MolForge

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Related Compounds

N-(2-bromo-4-chlorophenyl)-2-phenylbutanamide
CID 81272164
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
1-[5-chloro-2-(phosphanylamino)phenyl]-2,2,2-trifluoroethanone
CID 58713618
2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-5-chloro-N-ethylbenzamide
CID 119770119
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
5-chloro-2-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141008013
N-(5-chloro-2-methoxyphenyl)-2-phenylpentanamide
CID 18169494
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
methyl 3-(4-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64561132
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
2-(3-chlorophenyl)-4,4,4-trifluoro-N-[4-(hydroxymethyl)-3-pyridinyl]butanamide
CID 167930241

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid?
The IUPAC name of (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid (CID 123516313) is (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid.
What is the SMILES notation for (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid?
The canonical SMILES for (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid is CC(C)(C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)C(F)(F)F)c1ccccc1)C(=O)O.
What is the InChIKey of (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid?
The InChIKey is LAIBNOYLLZJITB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClF3NO4/c1-20(2,19(29)30)11-15(12-6-4-3-5-7-12)18(28)26-16-9-8-13(22)10-14(16)17(27)21(23,24)25/h3-10,15H,11H2,1-2H3,(H,26,28)(H,29,30)/t15-/m1/s1.
What are the key properties of (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid?
(4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid has a molecular weight of 441.83 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2,2-dimethyl-5-oxo-4-phenylpentanoic acid is sourced from PubChem (CID 123516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).